2,2,2-trifluoroacetyl fluoride-Acetone-B3LYP/aug-cc-pvdz
DOI: 10.14469/hpc/9623 Metadata
Created: 2021-10-21 14:46
Last modified: 2021-11-10 14:04
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| 2-2-2-trifluoroacetyl fluoride.gjf | 654 | chemical/x-gaussian-input | Gaussian input file |
| 2-2-2-trifluoroacetyl fluoride.log | 173KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 1MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 1KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/9857 | B3LYP/aug-cc-pvdz |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -550.884526 |
| inchi | InChI=1S/C2F4O/c3-1(7)2(4,5)6 |
| inchikey | DCEPGADSNJKOJK-UHFFFAOYSA-N |